On Thu, Feb 22, 2018, M Conte wrote:
> I'm somewhat new to Amber, and I've been working on getting a working .pdb
> file for sulfur dioxide to be used with the ff14SB force field. However,
> when I try to load the .pdb file into tleap, I receive an error message
> stating that I have duplicate oxygen atoms in my .pdb. I have tried
> re-labeling them "O1" and "O2", but that has not fixed the issue.
What is the "issue" when you use O1/O2? Surely the messages from tleap
should be different than the ones you report. Note that your library file
for SO2 will have to use the same atom names as the PDB file: in neither
case can two atoms in the same residue have the same name.
...hope this helps...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Feb 22 2018 - 10:00:04 PST
